NaTl7Pb5
Alexandria ALEXAlex-ID: agm003679983 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C7_46_spg8
TlPb NaPb3 Tl
2022-04-11 13:25:38.883383
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003679983).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003679983
data_agm003679983
_cell_length_a 6.52781
_cell_length_b 8.63040
_cell_length_c 8.63040
_cell_angle_alpha 83.82481
_cell_angle_beta 69.01479
_cell_angle_gamma 69.01479
_cell_volume 423.73705
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na1 Na 0.94214 0.00024 0.00024 1.00000
Tl1 Tl 0.64729 0.35631 0.35631 1.00000
Tl2 Tl 0.34603 0.64921 0.64921 1.00000
Tl3 Tl 0.05693 0.35597 0.64696 1.00000
Tl4 Tl 0.05693 0.64696 0.35597 1.00000
Tl5 Tl 0.23641 0.23599 0.23599 1.00000
Tl6 Tl 0.43498 0.82726 0.16791 1.00000
Tl7 Tl 0.43498 0.16791 0.82726 1.00000
Pb1 Pb 0.56935 0.97970 0.44539 1.00000
Pb2 Pb 0.99514 0.02072 0.55340 1.00000
Pb3 Pb 0.56935 0.44539 0.97970 1.00000
Pb4 Pb 0.99514 0.55340 0.02072 1.00000
Pb5 Pb 0.71534 0.76094 0.76094 1.00000
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